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KPtBr

Alexandria ALEX

Alex-ID: agm003083370 · 空间群: Amm2 (#38)

基础信息

化学式
KPtBr
Alex-ID
agm003083370
元素数
3
位点数
6
空间群
Amm2 (#38)
晶系
orthorhombic
体积
179.82
ų
晶胞参数 a
3.8469
Å
晶胞参数 b
6.8629
Å
晶胞参数 c
6.8629
Å
α 角
82.96
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
KPtBr
K
2.00 · 33.3%
Br
2.00 · 33.3%
Pt
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.5251
eV/atom
形成能
-0.6402
eV/atom
校正后总能量
-21.5671
eV
原始总能量
-21.5671
eV

电子结构

间接带隙
1.3119
eV
直接带隙
1.3403
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_1615_spg38

分解产物

Pt KBr

计算时间

2015-05-12 01:15:44

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003083370).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm003083370
data_agm003083370
_cell_length_a     3.84692
_cell_length_b     6.86286
_cell_length_c     6.86286
_cell_angle_alpha  82.95889
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       179.81917
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  K1 K 0.00000 0.67077 0.87131 1.00000
  K2 K 0.00000 0.12869 0.32923 1.00000
  Br1 Br 0.00000 0.61899 0.38101 1.00000
  Br2 Br 0.50000 0.03586 0.96414 1.00000
  Pt1 Pt 0.50000 0.42184 0.57816 1.00000
  Pt2 Pt 0.00000 0.23017 0.76983 1.00000
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